1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride

C18H31ClN2 — CID 6434856

IUPAC1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
SMILESC/C(C=[N+]1CCCCCC1)=C\C=C\N1CCCCCC1.[Cl-]
InChIInChI=1S/C18H31N2.ClH/c1-18(17-20-14-8-4-5-9-15-20)11-10-16-19-12-6-2-3-7-13-19;/h10-11,16-17H,2-9,12-15H2,1H3;1H/q+1;/p-1
InChIKeyDLCYDUCHUVPZDO-UHFFFAOYSA-M
MW310.91 g/mol
LogP0.98
Rot. Bonds3

About 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride

1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride (PubChem CID 6434856) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride.

Molecular Properties

Compound Name1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
PubChem CID6434856
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
SMILESC/C(C=[N+]1CCCCCC1)=C\C=C\N1CCCCCC1.[Cl-]
InChIInChI=1S/C18H31N2.ClH/c1-18(17-20-14-8-4-5-9-15-20)11-10-16-19-12-6-2-3-7-13-19;/h10-11,16-17H,2-9,12-15H2,1H3;1H/q+1;/p-1
InChIKeyDLCYDUCHUVPZDO-UHFFFAOYSA-M
XLogP0.98
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
CID 21116682
1-(3-piperidin-1-ium-1-ylideneprop-1-enyl)piperidine perchlorate
CID 71356625
1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine
CID 57379894
2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
CID 171376716
(E)-3-(azocan-1-yl)prop-2-enal
CID 177399343
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(2Z,4E)-2-formyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 12621934
1-[(E)-prop-1-enyl]piperidine
CID 5463479
1-(piperidin-1-ium-1-ylidenemethyl)piperidine tetrafluoroborate
CID 10890862
(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
CID 89325349
2-methyl-3-piperidin-1-ylprop-2-enal
CID 139894939
5-[(2Z,4E)-5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6393397

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride?
The IUPAC name of 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride (CID 6434856) is 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride.
What is the SMILES notation for 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride?
The canonical SMILES for 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride is C/C(C=[N+]1CCCCCC1)=C\C=C\N1CCCCCC1.[Cl-].
What is the InChIKey of 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride?
The InChIKey is DLCYDUCHUVPZDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N2.ClH/c1-18(17-20-14-8-4-5-9-15-20)11-10-16-19-12-6-2-3-7-13-19;/h10-11,16-17H,2-9,12-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride?
1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride has a molecular weight of 310.91 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride is sourced from PubChem (CID 6434856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).